(E)-2-(benzotriazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile

C17H14N4O2 — CID 6531022

IUPAC(E)-2-(benzotriazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)n2nc3ccccc3n2)cc1OC
InChIInChI=1S/C17H14N4O2/c1-22-16-8-7-12(10-17(16)23-2)9-13(11-18)21-19-14-5-3-4-6-15(14)20-21/h3-10H,1-2H3/b13-9+
InChIKeyXSFJREOIFULAIQ-UKTHLTGXSA-N
MW306.33 g/mol
LogP2.97
Rot. Bonds4

About (E)-2-(benzotriazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile

(E)-2-(benzotriazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile (PubChem CID 6531022) has the molecular formula C17H14N4O2 and a molecular weight of 306.33 g/mol. Its IUPAC name is (E)-2-(benzotriazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(benzotriazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
PubChem CID6531022
Molecular FormulaC17H14N4O2
Molecular Weight306.33 g/mol
Exact Mass306.11
IUPAC Name(E)-2-(benzotriazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)n2nc3ccccc3n2)cc1OC
InChIInChI=1S/C17H14N4O2/c1-22-16-8-7-12(10-17(16)23-2)9-13(11-18)21-19-14-5-3-4-6-15(14)20-21/h3-10H,1-2H3/b13-9+
InChIKeyXSFJREOIFULAIQ-UKTHLTGXSA-N
XLogP2.97
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(benzotriazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(benzotriazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile (CID 6531022) is (E)-2-(benzotriazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(benzotriazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(benzotriazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile is COc1ccc(/C=C(\C#N)n2nc3ccccc3n2)cc1OC.
What is the InChIKey of (E)-2-(benzotriazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile?
The InChIKey is XSFJREOIFULAIQ-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H14N4O2/c1-22-16-8-7-12(10-17(16)23-2)9-13(11-18)21-19-14-5-3-4-6-15(14)20-21/h3-10H,1-2H3/b13-9+.
What are the key properties of (E)-2-(benzotriazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile?
(E)-2-(benzotriazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile has a molecular weight of 306.33 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(benzotriazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 6531022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).